Dear Lammps users,

Hi, I am trying to calculate thermal conductivity of silicon nanowires using Muller-Pathe NEMD simulation. I read through the paper by Muller-Pathe and know that thermal conductivity is calculated by the ratio of energy flux to the temperature gradient, which is described in the paper as (energy exchange/(2 x timestep x Area of heat transfer x T gradient)). However, I am having hard time actually utilizing this equation in my input file, and getting very high thermal conductivity (several hundreds of thousands). I searched around the forum and found that some people actually implemented the formula as {energy exchange/((**2 or 4 sometimes**) x timestep x (**10 or 100**) x Area of heat transfer x T gradient)}. I wonder why in the denominator there sometimes is 4 instead of 2, and 10 or 100. Here are the links of those threads.

http://lammps.sandia.gov/threads/msg36465.html

http://lammps.sandia.gov/threads/msg11716.html

Thanks in advance,